1-methyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid

• ChemBase ID: 261599
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: N1(c2c(NC(=O)C1)cc(C(=O)O)cc2)C
• Canonical SMILES: O=C1CN(C)c2c(N1)cc(cc2)C(=O)O
• InChI: InChI=1S/C10H10N2O3/c1-12-5-9(13)11-7-4-6(10(14)15)2-3-8(7)12/h2-4H,5H2,1H3,(H,11,13)(H,14,15)
• InChIKey: ZQAREAJRBFNQEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid
• IUPAC Traditional name: 1-methyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid
• Synonyms: 1-methyl-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxylic acid

Database IDs

• MDL Number: MFCD03830308
• PubChem SID: 164317509
• PubChem CID: 4054533

CALCULATED PROPERTIES

• Acid pKa: 4.5536976
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3138159
• LogD (pH = 7.4): -2.0871537
• Log P: 0.677912
• Molar Refractivity: 56.0467 cm^3
• Polarizability: 19.851547 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 322 - 324°C
• Hydrophobicity(logP): 1.341

Product Information

• Purity: 95%